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| SMILES: | OCC(NC(=O)C(NC(=O)C1[NH+](CCC1)CC([NH3+])Cc1ccccc1)C(CC)C)C( =O)[O-] |
| InChI: | InChI=1/C23H36N4O5/c1-3-15(2)20(22(30)25-18(14-28)23(31)32)26-21(29)19-10-7-11-27(19)13-17(24)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-20,28H,3,7,10-14,24H2,1-2H3,(H,25,30)(H,26,29)(H,31,32)/p+1/t15-,17-,18+,19+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=124.012 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.572 g/mol | logS: -3.15762 | SlogP: -3.35523 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0916537 | Sterimol/B1: 2.08989 | Sterimol/B2: 5.70491 | Sterimol/B3: 6.00097 | |||
| Sterimol/B4: 8.67758 | Sterimol/L: 17.571 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 761.917 | Positive charged surface: 507.226 | Negative charged surface: 254.691 | Volume: 452.5 | |||
| Hydrophobic surface: 515.405 | Hydrophilic surface: 246.512 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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